bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

C29H30F4N2O9S — CID 6447552

IUPACbis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C21H22F4N2OS.2C4H4O4/c22-16-3-1-14-11-18(27-7-5-26(6-8-27)9-10-28)17-12-15(21(23,24)25)2-4-19(17)29-20(14)13-16;2*5-3(6)1-2-4(7)8/h1-4,12-13,18,28H,5-11H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVXWZXRGXBYIFAO-LVEZLNDCSA-N
MW658.62 g/mol
LogP3.63
Rot. Bonds7

About bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol

bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (PubChem CID 6447552) has the molecular formula C29H30F4N2O9S and a molecular weight of 658.62 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
PubChem CID6447552
Molecular FormulaC29H30F4N2O9S
Molecular Weight658.62 g/mol
Exact Mass658.16
IUPAC Namebis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIInChI=1S/C21H22F4N2OS.2C4H4O4/c22-16-3-1-14-11-18(27-7-5-26(6-8-27)9-10-28)17-12-15(21(23,24)25)2-4-19(17)29-20(14)13-16;2*5-3(6)1-2-4(7)8/h1-4,12-13,18,28H,5-11H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyVXWZXRGXBYIFAO-LVEZLNDCSA-N
XLogP3.63
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.62
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The IUPAC name of bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol (CID 6447552) is bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The canonical SMILES for bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.OCCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.
What is the InChIKey of bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
The InChIKey is VXWZXRGXBYIFAO-LVEZLNDCSA-N. The full InChI is InChI=1S/C21H22F4N2OS.2C4H4O4/c22-16-3-1-14-11-18(27-7-5-26(6-8-27)9-10-28)17-12-15(21(23,24)25)2-4-19(17)29-20(14)13-16;2*5-3(6)1-2-4(7)8/h1-4,12-13,18,28H,5-11H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol?
bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol has a molecular weight of 658.62 g/mol, XLogP of 3.63, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);2-[4-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 6447552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).